Molecule ID: mol4346
SMILES: c1ccc2ncccc2c1
InChI: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.97 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.81 | IUPAC digitized pKa | 1 » 0 |
| 4.81 | Baltruschat ChEMBL | 1 » 0 |
| 4.85 | Baltruschat ChEMBL | 1 » 0 |
| 4.89 | OCHEM | 1 » 0 |
| 4.89 | IUPAC digitized pKa | 1 » 0 |
| 4.89 | IUPAC digitized pKa | 1 » 0 |
| 4.89 | Datawarrior | 1 » 0 |
| 4.90 | IUPAC digitized pKa | 1 » 0 |
| 4.90 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.90 | OCHEM | 1 » 0 |
| 4.90 | OCHEM | 1 » 0 |
| 4.93 | OCHEM | 1 » 0 |
| 4.93 | IUPAC digitized pKa | 1 » 0 |
| 4.94 | Baltruschat ChEMBL | 1 » 0 |
| 4.95 | IUPAC digitized pKa | 1 » 0 |
| 4.96 | IUPAC digitized pKa | 1 » 0 |
| 5.27 | AttenGpKa training set | 1 » 0 |